2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C29H24N7O2S+ — CID 147733267

About 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 147733267) has the molecular formula C29H24N7O2S+ and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 147733267
• Molecular Formula: C29H24N7O2S+
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.17
• IUPAC Name: 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C=Cc3nccs3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H23N7O2S/c1-18(33-28(37)25-26(30)34-35-15-6-13-32-27(25)35)22-17-20-8-5-7-19(11-12-23-31-14-16-39-23)24(20)29(38)36(22)21-9-3-2-4-10-21/h2-18H,1H3,(H3,30,33,34,37)/p+1
• InChIKey: QJRODBDTQJOLTE-UHFFFAOYSA-O
• XLogP: 4.15
• TPSA: 122.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 147733267) is 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C=Cc3nccs3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is QJRODBDTQJOLTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H23N7O2S/c1-18(33-28(37)25-26(30)34-35-15-6-13-32-27(25)35)22-17-20-8-5-7-19(11-12-23-31-14-16-39-23)24(20)29(38)36(22)21-9-3-2-4-10-21/h2-18H,1H3,(H3,30,33,34,37)/p+1.

What are the key properties of 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethenyl]isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 147733267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).